logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04487074

 MMsINC code: MMs00340640
Type: Neutral
Formula: C24H21N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2cc(ccc2n1)C)C)c1ccccc1
InChI:   InChI=1/C24H21N5O/c1-14-8-9-20-18(10-14)15(2)26-24(27-20)29-23-25-13-19-21(28-23)11-17(12-22(19)30)16-6-4-3-5-7-16/h3-10,13,17H,11-12H2,1-2H3,(H,25,26,27,28,29)/t17-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=58.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -6.87594  SlogP: 4.69291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214003  Sterimol/B1: 3.61699  Sterimol/B2: 3.69235  Sterimol/B3: 3.77321
  Sterimol/B4: 6.9413  Sterimol/L: 21.2972 
 
 Surface and Volume Properties
  Accessible surface: 672.11  Positive charged surface: 425.037  Negative charged surface: 241.762  Volume: 380
  Hydrophobic surface: 547.557  Hydrophilic surface: 124.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.